Open Access

ARTICLE

DFT Studies on Ferroelectric Ceramics and Their Alloys: BaTiO₃, PbTiO₃, SrTiO₃, AgNbO₃, AgTaO₃, Pb_xBa_1-xTiO₃ and Sr_xBa_1-xTiO₃

Mustafa Uludoğan¹, D. Paula Guarin¹, Zully E. Gomez¹, Tahir Cagin¹, William A. Goddard III²

1 Texas A&M University, Artie McFerrin Department of Chemical Engineering, 519 Jack E. Brown Engineering Building, 3122 TAMU, College Station, TX 77843-3122
2 Materials and Process Simulation Center, California Institute of Technology, Pasadena CA 91125